[(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate

C21H21NO4 — CID 92965973

IUPAC[(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C21H21NO4/c1-21(18(23)13-14-19(26-21)25-20(24)22(2)3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3/t19-,21+/m1/s1
InChIKeyTYYVMWTWMVOKBB-CTNGQTDRSA-N
MW351.40 g/mol
LogP3.75
Rot. Bonds3

About [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate

[(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate (PubChem CID 92965973) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate
PubChem CID92965973
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C21H21NO4/c1-21(18(23)13-14-19(26-21)25-20(24)22(2)3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3/t19-,21+/m1/s1
InChIKeyTYYVMWTWMVOKBB-CTNGQTDRSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] carbonate
CID 95560347
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] acetate
CID 86215227
trans-(1S,2S)-N,N,2-trimethyl-2-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 102346584
[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate
CID 166439758
3-methyl-3-(4-phenylphenyl)-2-benzofuran-1-one
CID 100934650
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
CID 101213168
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
CID 116873513
[3,3-dimethyl-7-(3-phenylphenyl)-2,4-dihydrochromen-4-yl] carbamate
CID 175254067
N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline
CID 157333767
[methyl-[(4-phenylphenyl)methoxycarbonyl]amino] acetate
CID 57195547
3,4,5-trimethyl-4-(4-phenylphenyl)-1,3-oxazolidin-2-one
CID 69050708
methyl (2S,4S)-4-methyl-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 118630371

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate (CID 92965973) is [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate?
The InChIKey is TYYVMWTWMVOKBB-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(18(23)13-14-19(26-21)25-20(24)22(2)3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3/t19-,21+/m1/s1.
What are the key properties of [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate?
[(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate has a molecular weight of 351.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 92965973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).